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Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
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You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
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Geometry for HNO3 (Nitric acid)
1A' CS
1910171554
InChI=1S/HNO3/c2-1(3)4/h(H,2,3,4) INChIKey=GRYLNZFGIOXLOG-UHFFFAOYSA-N
B3LYP/CEP-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| N1 |
0.0000 |
0.1502 |
0.0000 |
|
0.1499 |
-0.0095 |
0.0000 |
| O2 |
-0.2777 |
-1.2434 |
0.0000 |
|
-1.2585 |
-0.1985 |
0.0000 |
| O3 |
1.1966 |
0.4612 |
0.0000 |
|
0.5359 |
1.1650 |
0.0000 |
| O4 |
-0.9964 |
0.8561 |
0.0000 |
|
0.7913 |
-1.0486 |
0.0000 |
| H5 |
0.6207 |
-1.6419 |
0.0000 |
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-1.5994 |
0.7233 |
0.0000 |
Atom - Atom Distances (Å)
| |
N1 |
O2 |
O3 |
O4 |
H5 |
| N1 |
|
1.4210 |
1.2363 |
1.2211 |
1.8965 |
| O2 |
1.4210 |
| 2.2537 |
2.2191 |
0.9828 |
| O3 |
1.2363 |
2.2537 |
| 2.2283 |
2.1805 |
| O4 |
1.2211 |
2.2191 |
2.2283 |
| 2.9757 |
| H5 |
1.8965 |
0.9828 |
2.1805 |
2.9757 |
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Maximum atom distance is 2.9757Å
between atoms O4 and H5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
N1 |
O3 |
115.840 |
|
O2 |
N1 |
O4 |
114.044 |
|
O3 |
N1 |
O4 |
130.116 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
N1 |
O2 |
H5 |
102.650 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.